An algorithm based on collision theory for the lattice Boltzmann simulation of isothermal mass diffusion with chemical reaction

The lattice Boltzmann method (LBM) provides a framework for the simulation of mass transport and chemical reaction in complex geometries when accurate pointwise mesoscopic-scale solutions are sought. Herein, an algorithm based on collision theory to determine the rate of chemical reaction during the collision step in LBM is proposed. The model is validated against three isothermal problems with simple analytical solutions: a batch reactor with homogeneous chemical reactions of first and second-order and a cylindrical pore with one-dimensional mass diffusion and surface (heterogeneous) chemical reaction. The results of the LBM simulations agree to within 1% when compared to the analytical solutions, presenting a promising opportunity for the simulation of detailed chemical reaction mechanisms.